
 CHEMBL1094419

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.7130    0.1914    2.9867 C   0  0  0  0  0
    3.3359   -1.2026    2.5773 C   0  0  0  0  0
    2.9033   -2.1294    3.5311 C   0  0  0  0  0
    2.5231   -3.4211    3.1509 C   0  0  0  0  0
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    2.1428   -2.5742   -3.0488 C   0  0  0  0  0
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    4.2791   -3.6329   -1.0728 N   0  0  0  0  0
    4.8614   -4.8770   -1.0759 C   0  0  0  0  0
    6.0741   -5.0019   -1.2082 O   0  0  0  0  0
    4.0115   -6.0785   -0.9356 C   0  0  0  0  0
    4.0918   -6.9053    0.1963 C   0  0  0  0  0
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    2.2619   -7.4778   -1.8904 C   0  0  0  0  0
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    1.9342   -8.4962   -4.0604 O   0  0  0  0  0
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    0.9593  -12.0365   -3.5536 C   0  0  0  0  0
    0.8666  -10.6414   -3.5272 C   0  0  0  0  0
    5.0989   -6.6817    1.3005 C   0  0  0  0  0
    6.3848   -7.4558    1.0395 C   0  0  0  0  0
    7.3245   -7.2962    2.1944 C   0  0  0  0  0
    8.0623   -6.3507    2.4132 O   0  0  0  0  0
    7.2615   -8.3253    3.0619 O   0  0  0  0  0
    2.0549   -4.4035    4.1834 C   0  0  0  0  0
    4.5479    0.5612    2.3825 H   0  0  0  0  0
    4.0293    0.2243    4.0345 H   0  0  0  0  0
    2.8570    0.8617    2.8591 H   0  0  0  0  0
    2.8688   -1.8455    4.5813 H   0  0  0  0  0
    2.2075   -4.7617    1.4974 H   0  0  0  0  0
    3.6935   -0.8397    0.4937 H   0  0  0  0  0
    2.2709   -4.1311   -0.7406 H   0  0  0  0  0
    3.0476   -1.2957   -1.5779 H   0  0  0  0  0
    1.4086   -1.7883   -1.1698 H   0  0  0  0  0
    3.0657   -3.0244   -3.4336 H   0  0  0  0  0
    0.0415   -3.1426   -2.9208 H   0  0  0  0  0
    1.1533   -4.4703   -2.5961 H   0  0  0  0  0
    0.9270   -3.9095   -4.2500 H   0  0  0  0  0
    0.9066   -0.8551   -3.5765 H   0  0  0  0  0
    1.7201   -1.6138   -4.9561 H   0  0  0  0  0
    2.6417   -0.6030   -3.8345 H   0  0  0  0  0
    4.9719   -2.8944   -1.0737 H   0  0  0  0  0
    3.2740   -8.6814    1.1315 H   0  0  0  0  0
    1.6756   -9.1614   -0.6656 H   0  0  0  0  0
    3.1404   -5.7713   -2.8834 H   0  0  0  0  0
    0.9431   -6.8349   -3.4358 H   0  0  0  0  0
    0.3864   -8.2613   -2.6212 H   0  0  0  0  0
    3.8614   -9.8851   -4.9362 H   0  0  0  0  0
    4.0235  -12.3561   -4.9867 H   0  0  0  0  0
    2.1633  -13.7397   -4.0957 H   0  0  0  0  0
    0.1359  -12.6415   -3.1824 H   0  0  0  0  0
   -0.0528  -10.2012   -3.1588 H   0  0  0  0  0
    4.6577   -6.9956    2.2563 H   0  0  0  0  0
    5.3075   -5.6128    1.4276 H   0  0  0  0  0
    6.8961   -7.1147    0.1330 H   0  0  0  0  0
    6.1851   -8.5240    0.8873 H   0  0  0  0  0
    7.9182   -8.0851    3.7492 H   0  0  0  0  0
    2.2257   -5.4330    3.8516 H   0  0  0  0  0
    0.9862   -4.2660    4.3741 H   0  0  0  0  0
    2.6034   -4.2708    5.1222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
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 14 15  2  0  0  0
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 16 21  1  0  0  0
 17 18  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
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 22 23  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1094419

>  <PubChem CID>
46887719

>  <Formula>
C30H35NO4

>  <Molecular Weight>
473.613000

>  <IUPAC Name>
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)[C@@H](CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C30H35NO4/c1-20(2)14-28(25-16-21(3)15-22(4)17-25)31-30(34)27-18-23(10-11-24(27)12-13-29(32)33)19-35-26-8-6-5-7-9-26/h5-11,15-18,20,28H,12-14,19H2,1-4H3,(H,31,34)(H,32,33)/t28-/m1/s1

>  <InChI Key>
ALKDPZDQOKEMAM-MUUNZHRXSA-N

